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Pm6Pd5Pb

Alexandria ALEX

Alex-ID: agm003678025 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Pd5Pb
Alex-ID
agm003678025
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.74
ų
Cell a
7.3446
Å
Cell b
7.7241
Å
Cell c
7.0146
Å
α angle
56.59
°
β angle
81.76
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pd5Pb
Pm
6.00 · 50.0%
Pd
5.00 · 41.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.6205
eV/atom
Corrected total energy
-65.6228
eV
Raw total energy
-65.6228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
7.4819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Pm4Pb3 Pm2Pd2Pb PmPd

Computed at

2022-04-10 01:12:52.093114

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003678025).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003678025
data_agm003678025
_cell_length_a     7.34462
_cell_length_b     7.72414
_cell_length_c     7.01455
_cell_angle_alpha  56.59319
_cell_angle_beta   81.75820
_cell_angle_gamma  74.90836
_cell_volume       320.73777
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.71974 0.10244 0.36102 1.00000
  Pm2 Pm 0.28026 0.53655 0.36102 1.00000
  Pm3 Pm 0.22021 0.30167 1.00000 1.00000
  Pm4 Pm 0.77979 0.69833 0.00000 1.00000
  Pm5 Pm 0.71974 0.46345 0.63898 1.00000
  Pm6 Pm 0.28026 0.89756 0.63898 1.00000
  Pd1 Pd 0.50000 0.12766 0.74467 1.00000
  Pd2 Pd 0.00000 0.30337 0.39326 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69663 0.60674 1.00000
  Pd5 Pd 0.50000 0.87234 0.25533 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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